5-(1H-1,3-benzodiazol-1-ylmethyl)-4-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231011
• Molecular Formular: C16H12ClN5S
• Molecular Mass: 341.81798
• Monoisotopic Mass: 341.05019409
• SMILES: n1(c(nnc1S)Cn1cnc2c1cccc2)c1c(Cl)cccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1Cl)Cn1cnc2c1cccc2
• InChI: InChI=1S/C16H12ClN5S/c17-11-5-1-3-7-13(11)22-15(19-20-16(22)23)9-21-10-18-12-6-2-4-8-14(12)21/h1-8,10H,9H2,(H,20,23)
• InChIKey: WFVACQGZNZEPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-4-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-Benzoimidazol-1-ylmethyl-4-(2-chloro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03955544
• PubChem SID: 164286921
• PubChem CID: 3733148

CALCULATED PROPERTIES

• Acid pKa: 7.586626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6367142
• LogD (pH = 7.4): 2.723213
• Log P: 2.9404
• Molar Refractivity: 104.2573 cm^3
• Polarizability: 37.14848 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.553

Product Information

• Purity: 95%